methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate

C13H13NO6 — CID 134918559

IUPACmethyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)COC(C)=O
InChIInChI=1S/C13H13NO6/c1-9(15)20-8-11(13(16)19-2)6-10-4-3-5-12(7-10)14(17)18/h3-7H,8H2,1-2H3/b11-6-
InChIKeyFTGQKFVIUJTTQB-WDZFZDKYSA-N
MW279.25 g/mol
LogP1.71
Rot. Bonds5

About methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate

methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 134918559) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID134918559
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Namemethyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)COC(C)=O
InChIInChI=1S/C13H13NO6/c1-9(15)20-8-11(13(16)19-2)6-10-4-3-5-12(7-10)14(17)18/h3-7H,8H2,1-2H3/b11-6-
InChIKeyFTGQKFVIUJTTQB-WDZFZDKYSA-N
XLogP1.71
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
CID 67915467
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 135056228
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate (CID 134918559) is methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate is COC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)COC(C)=O.
What is the InChIKey of methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is FTGQKFVIUJTTQB-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-9(15)20-8-11(13(16)19-2)6-10-4-3-5-12(7-10)14(17)18/h3-7H,8H2,1-2H3/b11-6-.
What are the key properties of methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 279.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 134918559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).